N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide

C14H18N2O4S — CID 90584286

IUPACN-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide
SMILESCOC1(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)CCSC1
InChIInChI=1S/C14H18N2O4S/c1-10-3-4-11(7-12(10)16(18)19)13(17)15-8-14(20-2)5-6-21-9-14/h3-4,7H,5-6,8-9H2,1-2H3,(H,15,17)
InChIKeyKRTMENBLFOXFGB-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.16
Rot. Bonds5

About N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide

N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide (PubChem CID 90584286) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide
PubChem CID90584286
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC NameN-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide
SMILESCOC1(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)CCSC1
InChIInChI=1S/C14H18N2O4S/c1-10-3-4-11(7-12(10)16(18)19)13(17)15-8-14(20-2)5-6-21-9-14/h3-4,7H,5-6,8-9H2,1-2H3,(H,15,17)
InChIKeyKRTMENBLFOXFGB-UHFFFAOYSA-N
XLogP2.16
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride
CID 119404442
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide
CID 114751351
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
3,5-dichloro-N-[(3-methoxythiolan-3-yl)methyl]benzamide
CID 90584301
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
N-[(3-methoxythiolan-3-yl)methyl]furan-3-carboxamide
CID 71804880
3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide
CID 103993332
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
3,4,5-triethoxy-N-[(3-methoxythiolan-3-yl)methyl]benzamide
CID 90584342
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
1-[(3-methoxythiolan-3-yl)methyl]-3-(2-methylphenyl)urea
CID 71804937

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide (CID 90584286) is N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide is COC1(CNC(=O)c2ccc(C)c([N+](=O)[O-])c2)CCSC1.
What is the InChIKey of N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide?
The InChIKey is KRTMENBLFOXFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-10-3-4-11(7-12(10)16(18)19)13(17)15-8-14(20-2)5-6-21-9-14/h3-4,7H,5-6,8-9H2,1-2H3,(H,15,17).
What are the key properties of N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide?
N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide has a molecular weight of 310.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 90584286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).